CID 123676994

3-(isothiocyanatomethyl)-3-methyloxetane

Structural Information

Molecular Formula
C6H9NOS
SMILES
CC1(COC1)CN=C=S
InChI
InChI=1S/C6H9NOS/c1-6(2-7-5-9)3-8-4-6/h2-4H2,1H3
InChIKey
UDIGTFVPSQLNIW-UHFFFAOYSA-N
Compound name
3-(isothiocyanatomethyl)-3-methyloxetane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

143.04048 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 144.04776 122.0
[M+Na]+ 166.02970 127.7
[M-H]- 142.03320 127.5
[M+NH4]+ 161.07430 138.3
[M+K]+ 182.00364 130.9
[M+H-H2O]+ 126.03774 112.0
[M+HCOO]- 188.03868 140.8
[M+CH3COO]- 202.05433 179.0
[M+Na-2H]- 164.01515 128.4
[M]+ 143.03993 132.7
[M]- 143.04103 132.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe